CID 505924

Chembl52862

Structural Information

Molecular Formula
C11H20N2O5S
SMILES
CCCO[C@@H]1C=C(C[C@@H]([C@H]1NS(=O)(=O)C)N)C(=O)O
InChI
InChI=1S/C11H20N2O5S/c1-3-4-18-9-6-7(11(14)15)5-8(12)10(9)13-19(2,16)17/h6,8-10,13H,3-5,12H2,1-2H3,(H,14,15)/t8-,9+,10+/m0/s1
InChIKey
OEZYEYXMBIPGKG-IVZWLZJFSA-N
Compound name
(3R,4R,5S)-5-amino-4-(methanesulfonamido)-3-propoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

292.10928 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.11656 162.8
[M+Na]+ 315.09850 167.6
[M-H]- 291.10200 163.9
[M+NH4]+ 310.14310 177.0
[M+K]+ 331.07244 165.0
[M+H-H2O]+ 275.10654 156.4
[M+HCOO]- 337.10748 177.0
[M+CH3COO]- 351.12313 202.0
[M+Na-2H]- 313.08395 162.8
[M]+ 292.10873 163.2
[M]- 292.10983 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe